[Cdk-commits] SF.net SVN: cdk: [8115] trunk/cdk/src/org/openscience/cdk/geometry/ GeometryToolsInternalCoordinates.java

[<eg...@us...>]

Revision: 8115
          http://svn.sourceforge.net/cdk/?rev=8115&view=rev
Author:   egonw
Date:     2007-03-14 02:28:26 -0700 (Wed, 14 Mar 2007)

Log Message:
-----------
Do not attempt to rotate atoms which coincide with the center of rotation (closes #1649007).

Modified Paths:
--------------
    trunk/cdk/src/org/openscience/cdk/geometry/GeometryToolsInternalCoordinates.java

Modified: trunk/cdk/src/org/openscience/cdk/geometry/GeometryToolsInternalCoordinates.java
===================================================================
--- trunk/cdk/src/org/openscience/cdk/geometry/GeometryToolsInternalCoordinates.java	2007-03-14 09:15:15 UTC (rev 8114)
+++ trunk/cdk/src/org/openscience/cdk/geometry/GeometryToolsInternalCoordinates.java	2007-03-14 09:28:26 UTC (rev 8115)
@@ -195,10 +195,14 @@
 		for (int i = 0; i < atomCon.getAtomCount(); i++) {
 			atom = atomCon.getAtom(i);
 			p = atom.getPoint2d();
-			offsetAngle = GeometryToolsInternalCoordinates.getAngle(p.x - center.x, p.y - center.y);
 			distance = p.distance(center);
-			p.x = center.x + (Math.sin(angle + offsetAngle) * distance);
-			p.y = center.y - (Math.cos(angle + offsetAngle) * distance);
+			if (distance < 0.000000001) {
+				// do not rotate atoms which are located in the center of rotation
+			} else {
+				offsetAngle = GeometryToolsInternalCoordinates.getAngle(p.x - center.x, p.y - center.y);
+				p.x = center.x + (Math.sin(angle + offsetAngle) * distance);
+				p.y = center.y - (Math.cos(angle + offsetAngle) * distance);
+			}
 		}
 	}
 


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